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Record W4387342770 · doi:10.26434/chemrxiv-2023-b3glp

Thermodynamic and kinetic selection in evolving chemical mixtures

2023· preprint· en· W4387342770 on OpenAlexfundno aff
Pau Capera-Aragones, Kavita Matange, Vahab Rajaei, Loren Dean Williams, Moran Frenkel‐Pinter

Bibliographic record

VenueChemRxiv · 2023
Typepreprint
Languageen
FieldBiochemistry, Genetics and Molecular Biology
TopicProtein Structure and Dynamics
Canadian institutionsnot available
FundersAzrieli FoundationMinerva Foundation
KeywordsChemical evolutionChemical spaceChemical speciesChemical reactionKinetic energyChemical processStatistical physicsRange (aeronautics)ThermodynamicsChemistryComputer sciencePhysicsMaterials science

Abstract

fetched live from OpenAlex

Complex or even relatively simple mixtures undergoing chemical transformations tend to combinatorically explode, i.e., a large number of different chemical species arise due to the large number of ways to combine them. The rise of chemical selectivity was one of the most important steps towards life and its emergence presents one of the most challenging questions in the origins of life research. Nevertheless, recent empirical work has shown that under some conditions, combinatorial compression, i.e., a reduced number of species compared to that expected by combinatorics, is observed. The mechanisms underlying the observed compression in the chemical space are yet to be elucidated. In this paper we combined thermodynamic and kinetic theory together with computer simulations to track the evolution of species (i.e., changes in concentrations) under a wide range of parameter scenarios. We have studied and defined a set of rules that are required for compression: (i) chemical connectivity, (ii) thermodynamic or kinetic dominance, (iii) continuous feeding of the ‘compressor’, and (iv) appropriate temperature or reaction time. Our results shed new light on the way in which chemical evolution operates at the very fundamental level and can guide future experiments of chemical evolution towards generation of chemical spaces that can potentially self-maintain high reactivity and open-ended evolution.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.005
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Simulation or modeling · Consensus signal: Simulation or modeling
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.003
Threshold uncertainty score0.013

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0010.005
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0010.001
Bibliometrics0.0010.001
Science and technology studies0.0010.002
Scholarly communication0.0020.002
Open science0.0010.001
Research integrity0.0010.001
Insufficient payload (model declined to judge)0.0010.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.008
GPT teacher head0.239
Teacher spread0.231 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designSimulation or modeling
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations3
Published2023
Admission routes1
Has abstractyes

Explore more

Same venueChemRxivSame topicProtein Structure and DynamicsFrench-language works237,207